ChemSpider 2D Image | 4-{(Diphenylphosphoryl)[(4-methylphenyl)amino]methyl}phenol | C26H24NO2P

4-{(Diphenylphosphoryl)[(4-methylphenyl)amino]methyl}phenol

  • Molecular FormulaC26H24NO2P
  • Average mass413.448 Da
  • Monoisotopic mass413.154480 Da
  • ChemSpider ID3344316

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-{(Diphenylphosphoryl)[(4-methylphenyl)amino]methyl}phenol [ACD/IUPAC Name]
4-{(Diphenylphosphoryl)[(4-methylphenyl)amino]methyl}phenol [German] [ACD/IUPAC Name]
4-{(Diphénylphosphoryl)[(4-méthylphényl)amino]méthyl}phénol [French] [ACD/IUPAC Name]
Phenol, 4-[(diphenylphosphinyl)[(4-methylphenyl)amino]methyl]- [ACD/Index Name]
((4-hydroxyphenyl)(p-tolylamino)methyl)diphenylphosphine oxide
328021-53-0 [RN]
4-[(diphenylphosphoroso)[(4-methylphenyl)amino]methyl]phenol

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

IFLab1_004476 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 592.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.6±3.0 kJ/mol
Flash Point: 312.2±30.1 °C
Index of Refraction: 1.656
Molar Refractivity: 122.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 2091.38
ACD/KOC (pH 5.5): 8280.43
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 2083.32
ACD/KOC (pH 7.4): 8248.50
Polar Surface Area: 59 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 58.0±5.0 dyne/cm
Molar Volume: 332.1±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-009  (Modified Grain method)
    Subcooled liquid VP: 1.26E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.195
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86.715 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.023E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -15.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7436
   Biowin2 (Non-Linear Model)     :   0.5780
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1761  (months      )
   Biowin4 (Primary Survey Model) :   3.1238  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4317
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9811
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.68E-006 Pa (1.26E-008 mm Hg)
  Log Koa (Koawin est  ): 19.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79 
       Octanol/air (Koa) model:  6.53E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.6154 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.120 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.899E+004
      Log Koc:  4.591 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.436 (BCF = 272.8)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.102E+014  hours   (4.593E+012 days)
    Half-Life from Model Lake : 1.203E+015  hours   (5.011E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.51e-009       2.24         1000       
   Water     8.4             1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  2.99            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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